yang li wrote:
Hi:
Now I need to input a heavy atom pdb file in the ccp4 interface, does
ccp4 has a special format for all the programs in the package? I used
heavy atom file from shelxd but it seemed not right. where can I get a
model of such pdb file? Thanks!
SHELX has its own interpretation of the PDB format
If you run
pdbset xyzin shelxl.pdb xyzoutout shelxl-a.pdb
CHAIN A
end
some things get corrected and you get a CHAIN ID added
But you will need to add your spacegroup to the CRYST1 line by hand I
think..
Eleanor
